CID 133866

3-allylfentanyl

Structural Information

Molecular Formula
C25H32N2O
SMILES
CCC(=O)N([C@@H]1CCN(C[C@@H]1CC=C)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1
InChIKey
BZXKQFFMDLTPJL-LADGPHEKSA-N
Compound name
N-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enylpiperidin-4-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

97
Patents

376.25146 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.25874 196.5
[M+Na]+ 399.24068 197.7
[M-H]- 375.24418 203.8
[M+NH4]+ 394.28528 206.3
[M+K]+ 415.21462 192.2
[M+H-H2O]+ 359.24872 184.9
[M+HCOO]- 421.24966 213.8
[M+CH3COO]- 435.26531 225.5
[M+Na-2H]- 397.22613 195.2
[M]+ 376.25091 193.3
[M]- 376.25201 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe